Molecule card · MolClass #48103
4245585
4245585: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4245585Mitochondrial Fusion · compound_name
- MolClass ID
- 48103
- InChIKey
- SNJJQLVMDWXRLC-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCN4(CCCNC(=O)c1ccc3c(c1)NC(=O)C(N2CCOCC2)S3)
- Standard InChI
- InChI=1S/C20H26N4O4S/c25-17-3-1-7-23(17)8-2-6-21-18(26)14-4-5-16-15(13-14)22-19(27)20(29-16)24-9-11-28-12-10-24/h4-5,13,20H,1-3,6-12H2,(H,21,26)(H,22,27)
- Stored Murcko scaffold
- O1CCN(CC1)C2Sc3ccc([CH]NCCCN4[CH]CCC4)cc3N[CH]2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.004
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4245585